Table 1 Optimized structures and geometries of formate ion, U, urea derivatives and several binary systems between FA and urea derivatives with the corresponding calculated total energy (a.u.), EHOMO (a.u.) and dipole moment (Debye).
Compound | Optimized structure | EHOMO (a.u.) | Dipole moment (Debye) | Total energy (a.u.) |
|---|---|---|---|---|
Formate ion |
| 0.02095 | 1.950 | − 189.109 |
Urea |
| − 0.24681 | 4.629 | − 225.194 |
Methyl urea |
| − 0.23672 | 4.736 | − 264.490 |
Tetramethyl urea |
| − 0.22188 | 3.811 | − 382.372 |
Chemical compound | Optimized structure | EHOMO a.u | Dipole moment (Debye) | Total energy (Hartree) |
|---|---|---|---|---|
1,1-dimethyl urea |
| − 0.22542 | 4.581 | − 303.784 |
N,N′-dimethyl urea |
| − 0.23434 | 4.632 | − 303.786 |
Phenyl urea |
| − 0.21355 | 4.443 | − 456.192 |
1:1 interaction | Optimized structure | Dipole moment (Debye) | Total energy (Hartree) | |
|---|---|---|---|---|
Formate ion: urea (8-memberd ring) |
| 0.039 | − 414.377 | |
Formate ion: methyl urea |
| 2.895 | − 453.656 | |
Formate ion: tetramethyl urea |
| 4.621 | − 571.520 | |
Formate ion: 1,1-dimethyl urea |
| 4.425 | − 492.935 |
1:1 interaction | Optimized structure | Dipole moment (Debye) | Total energy (Hartree) | |
|---|---|---|---|---|
Formate ion: N,N′-dimethyl urea |
| 2.822 | − 492.955 | |
Formate ion: phenyl urea |
| 4.733 | − 645.387 |
